Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale
Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale
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DOI：
10.3390/min4020519
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发表时间：
2014-06
期刊：
影响因子：
2.5
通讯作者：
J. Greathouse;K. Johnson;H. C. Greenwell
中科院分区：
文献类型：
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作者：
J. Greathouse;K. Johnson;H. C. Greenwell
矿物表面在生物圈中天然有机物(NOM)的吸附、运输、形成和降解中的作用仍然是一个活跃的研究领域，因为很难确定环境中天然有机物和矿物相的适当工作模式。在地下遇到的各种水化学物质(例如，有氧和缺氧，可变的pH)使这一研究领域进一步复杂化。近年来，X射线吸收光谱和表面振动光谱等纳米尺度探针的出现，使人们对纳米矿物界面的研究有了新的认识。此外，由于计算化学能力的提高，现在可以在多个尺度上模拟NOM的分子过程，从电子转移的量子方法到大颗粒折叠和吸附的经典方法。在这篇综述中，我们从计算的角度介绍了NOM在矿物表面吸附的界面性质的最新进展，最近的实验证实了这一点。
The role of mineral surfaces in the adsorption, transport, formation, and degradation of natural organic matter (NOM) in the biosphere remains an active research area owing to the difficulties in identifying proper working models of both NOM and mineral phases present in the environment. The variety of aqueous chemistries encountered in the subsurface (e.g., oxic vs. anoxic, variable pH) further complicate this field of study. Recently, the advent of nanoscale probes such as X-ray adsorption spectroscopy and surface vibrational spectroscopy applied to study such complicated interfacial systems have enabled new insight into NOM-mineral interfaces. Additionally, due to increasing capabilities in computational chemistry, it is now possible to simulate molecular processes of NOM at multiple scales, from quantum methods for electron transfer to classical methods for folding and adsorption of macroparticles. In this review, we present recent developments in interfacial properties of NOM adsorbed on mineral surfaces from a computational point of view that is informed by recent experiments.